Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials
Author:
Affiliation:
1. Institute of Inorganic Chemistry
2. RWTH Aachen University
3. D-52056 Aachen
4. Germany
5. Jülich-Aachen Research Alliance (JARA-FIT and -HPC)
Abstract
A robust tool to extract Mulliken and Löwdin charges for (extended) solids from plane waves has been developed and applied.
Funder
Verband der Chemischen Industrie
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2019/RA/C9RA05190B
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